README.md

Introduction

ElectroChemical Toolkits(ECToolkits), the package to calculate electrochemical results from atomistic simulations.

Installation

From pip

pip install ectoolkits

From source

One can download the source code of cp2kdata by

git clone https://github.com/robinzyb/ECToolkits.git ectoolkits

then use pip to install the module from source

cd ectoolkits
pip install .

Analysis

• Atomic/water density
• Band alignment
• Acidity calculation
• Redox potential calculation
• Finite size correction

Development

• Development guide
• To-do list